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Molecule
Androst-5-Ene-3,17-Diol, 17-Methyl-, 3,17-Dipropanoate, (3Β,17Β)-
CAS: 3593-85-9 · C26H40O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3593-85-9
- Molecular Formula
- C26H40O4
- Molecular Mass
- 416.60 g/mol
Identifiers
CAS Registry Number
3593-85-9
SMILES
CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)OC(=O)CC)C1
InChI Key
YUKFLTKJFMBYJM-QNSWYLPSSA-N
InChI
InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1
Names and Synonyms
- Androst-5-Ene-3,17-Diol, 17-Methyl-, 3,17-Dipropanoate, (3Β,17Β)- Systematic Name
- Androst-5-ene-3,17-diol, 17-methyl-, 3,17-dipropanoate, (3β,17β)- Synonym
- Androst-5-ene-3β,17β-diol, 17-methyl-, dipropionate Synonym
- Androst-5-ene-3,17-diol, 17-methyl-, dipropanoate, (3β,17β)- Synonym
- Methandriol dipropionate Synonym
- Probolin Synonym
- NSC 26644 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.60 g/mol | CAS Common Chemistry |
| 416.6020000000003 g/mol | RDKit | |
| 416.602 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C3CCC4(OC(=O)CC)C)C2(C)CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YUKFLTKJFMBYJM-QNSWYLPSSA-N | CAS Common Chemistry |
| Name | Androst-5-ene-3,17-diol, 17-methyl-, 3,17-dipropanoate, (3β,17β)- | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 5.982900000000007 | RDKit |
| 5.9829 | RDKit | |
| Molar Refractivity | 116.66200000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 416.29265975999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 416.60 g/mol. Edit any field — others recompute live.
